CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191231 (2533527)

Formula C₈H₈INO

MW 261.06

InChIKey YXNAWCUIZOCJNG-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 2.1331

PSA 29.1

MR 53.7177

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.91461

PM7_Total_Energy_ev -1795.53456

PM7_Electronic_Energy_ev -8791.75365

PM7_Dipole_Debye 3.397

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.077

PM7_LUMO_Energy_ev -0.303

PM7_COSMO_Area_square_ang 207.9

PM7_COSMO_Volue_cubic_ang 211.71

PM7_Electron_Affinity_ev 0.303

PM7_Ionization_Energy_ev 9.077

PM7_Energy_Gap_ev 8.774

PM7_Global_Hardness_ev 4.387

PM7_Global_Softness_ev 0.22794620469569182

PM7_Chemical_Potential_ev -4.69

PM7_Electronigativity_ev 4.69

PM7_Back_Donation_Energy_ev -1.09675

PM7_Electrophilicity_ev 2.5069637565534535

OPENEYE_Name 2-iodo-~{N}-phenyl-acetamide

SMILES c1ccc(cc1)NC(=O)CI

Canonical_SMILES ICC(=O)Nc1ccccc1

InChI 1/C8H8INO/c9-6-8(11)10-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)/f/h10H

InChI_3D 1S/C8H8INO/c9-6-8(11)10-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)

AuxInfo 1/1/N:1,2,3,4,5,8,6,7,11,9,10/E:(2,3)(4,5)/F:m/E:m/rA:19nCCCCCCCCNOIHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6s7;d7;s8;s1;s2;s3;s4;s5;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;-.866,4.5104,0;0,3.0104,0;-1.7321,3.0104,0;-.866,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.366,4.5104,0;-1.366,4.5104,0;.433,3.2604,0;

Duplicates CHEMBL5191231

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191231.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191231.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191231.sdf

Formula	C₈H₈INO
MW	261.06
InChIKey	YXNAWCUIZOCJNG-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	2.1331
PSA	29.1
MR	53.7177
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.91461
PM7_Total_Energy_ev	-1795.53456
PM7_Electronic_Energy_ev	-8791.75365
PM7_Dipole_Debye	3.397
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.077
PM7_LUMO_Energy_ev	-0.303
PM7_COSMO_Area_square_ang	207.9
PM7_COSMO_Volue_cubic_ang	211.71
PM7_Electron_Affinity_ev	0.303
PM7_Ionization_Energy_ev	9.077
PM7_Energy_Gap_ev	8.774
PM7_Global_Hardness_ev	4.387
PM7_Global_Softness_ev	0.22794620469569182
PM7_Chemical_Potential_ev	-4.69
PM7_Electronigativity_ev	4.69
PM7_Back_Donation_Energy_ev	-1.09675
PM7_Electrophilicity_ev	2.5069637565534535
OPENEYE_Name	2-iodo-~{N}-phenyl-acetamide
SMILES	c1ccc(cc1)NC(=O)CI
Canonical_SMILES	ICC(=O)Nc1ccccc1
InChI	1/C8H8INO/c9-6-8(11)10-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)/f/h10H
InChI_3D	1S/C8H8INO/c9-6-8(11)10-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)
AuxInfo	1/1/N:1,2,3,4,5,8,6,7,11,9,10/E:(2,3)(4,5)/F:m/E:m/rA:19nCCCCCCCCNOIHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6s7;d7;s8;s1;s2;s3;s4;s5;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;-.866,4.5104,0;0,3.0104,0;-1.7321,3.0104,0;-.866,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.366,4.5104,0;-1.366,4.5104,0;.433,3.2604,0;
Duplicates	CHEMBL5191231
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191231.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191231.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191231.sdf